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• W2016113987 abstract "The Brownian-type molecular dynamics simulation is revisited and applied to study the thermal and geometric properties of four mono- and two polyvalent metallic clusters. For the thermal property, we report the specific heat at constant volume CV and study the solid-liquid-like transition by scrutinizing its characteristic. For the geometric property, we calculate the root mean square relative bond-length fluctuation δ as a function of increasing temperature. The thermal change in δ reflects the movement of atoms and hence is a relevant parameter in understanding the phase transition in clusters. The simulated results for the CV of alkali and aluminum clusters whose ground state structures exhibit icosahedral symmetry generally show one phase transition. In contrast, the tetravalent lead is quite often seen to exhibit two phase transitions, a premelting process followed by a progressive melting. In connection with the premelting scenario, it is found here that those (magic number) clusters identified to be of lesser stability (among other stable ones) according to the second energy difference are clusters showing a greater possibility of undergoing premelting process. This energy criterion applies to aluminum clusters nAl=28 and 38. To delve further into the thermal behavior of clusters, we have analyzed also the thermal variation of δ(T) and attempted to correlate it with CV(T). It turns out that the premelting (if exist) and melting temperatures of the smaller size clusters (n≲50) extracted from CV do not always agree quantitatively with that deduced from δ." @default.
• W2016113987 created "2016-06-24" @default.
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• W2016113987 date "2004-07-02" @default.
• W2016113987 modified "2023-09-23" @default.
• W2016113987 title "Specific heat and Lindemann-like parameter of metallic clusters: Mono- and polyvalent metals" @default.
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• W2016113987 doi "https://doi.org/10.1063/1.1763144" @default.
• W2016113987 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/15260694" @default.
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